2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one

C22H35NO6S2 — CID 70575617

IUPAC2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCN(CC)CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C22H35NO6S2/c1-5-23(6-2)15-9-13-22(14-17-31(4,27)28)21(24)19(12-16-30(3,25)26)18-10-7-8-11-20(18)29-22/h7-8,10-11,19H,5-6,9,12-17H2,1-4H3
InChIKeyZWRDLDXZZOYAOI-UHFFFAOYSA-N
MW473.66 g/mol
LogP2.46
Rot. Bonds12

About 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one

2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (PubChem CID 70575617) has the molecular formula C22H35NO6S2 and a molecular weight of 473.66 g/mol. Its IUPAC name is 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.

Molecular Properties

Compound Name2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
PubChem CID70575617
Molecular FormulaC22H35NO6S2
Molecular Weight473.66 g/mol
Exact Mass473.19
IUPAC Name2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
SMILESCCN(CC)CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O
InChIInChI=1S/C22H35NO6S2/c1-5-23(6-2)15-9-13-22(14-17-31(4,27)28)21(24)19(12-16-30(3,25)26)18-10-7-8-11-20(18)29-22/h7-8,10-11,19H,5-6,9,12-17H2,1-4H3
InChIKeyZWRDLDXZZOYAOI-UHFFFAOYSA-N
XLogP2.46
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(3-(isobutylsulfonyl)azetidin-1-yl)(9H-xanthen-9-yl)methanone
CID 72718988
2-[2-(diethylamino)ethyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 57123914
2-[2-(dimethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70574567
2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one;piperidine
CID 70574974
2-ethyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70574975
2-Methyl-3,3-bis(2-methylsulfonylethyl)-2-(3-morpholin-4-ylpropyl)chromen-4-one
CID 70575119
2-Methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one;morpholine
CID 70575120
2-Methyl-4,4-bis(2-methylsulfonylethyl)-2-propylchromen-3-one
CID 70575121
2-[2-(diethylamino)ethyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70575487
2-methyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70575527
2-cyclohexyl-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one
CID 70575551
2-[3-(diethylamino)propyl]-3,3-bis(2-methylsulfonylethyl)-2H-chromen-4-one
CID 70575616

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The IUPAC name of 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one (CID 70575617) is 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one.
What is the SMILES notation for 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The canonical SMILES for 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is CCN(CC)CCCC1(CCS(C)(=O)=O)Oc2ccccc2C(CCS(C)(=O)=O)C1=O.
What is the InChIKey of 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
The InChIKey is ZWRDLDXZZOYAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO6S2/c1-5-23(6-2)15-9-13-22(14-17-31(4,27)28)21(24)19(12-16-30(3,25)26)18-10-7-8-11-20(18)29-22/h7-8,10-11,19H,5-6,9,12-17H2,1-4H3.
What are the key properties of 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one?
2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one has a molecular weight of 473.66 g/mol, XLogP of 2.46, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propyl]-2,4-bis(2-methylsulfonylethyl)-4H-chromen-3-one is sourced from PubChem (CID 70575617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).